5-chloro-4-[[5-(2-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide

C21H17Cl2F2N3O2S2 — CID 145406498

IUPAC5-chloro-4-[[5-(2-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide
SMILESO=S(Nc1cscn1)c1cc(Cl)c(OCC2NCCC=C2c2ccc(F)cc2Cl)cc1F
InChIInChI=1S/C21H17Cl2F2N3O2S2/c22-15-6-12(24)3-4-13(15)14-2-1-5-26-18(14)9-30-19-8-17(25)20(7-16(19)23)32(29)28-21-10-31-11-27-21/h2-4,6-8,10-11,18,26,28H,1,5,9H2
InChIKeyXQBBGPXGZGZHGM-UHFFFAOYSA-N
MW516.42 g/mol
LogP5.69
Rot. Bonds7

About 5-chloro-4-[[5-(2-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide

5-chloro-4-[[5-(2-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide (PubChem CID 145406498) has the molecular formula C21H17Cl2F2N3O2S2 and a molecular weight of 516.42 g/mol. Its IUPAC name is 5-chloro-4-[[5-(2-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide.

Molecular Properties

Compound Name5-chloro-4-[[5-(2-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide
PubChem CID145406498
Molecular FormulaC21H17Cl2F2N3O2S2
Molecular Weight516.42 g/mol
Exact Mass515.01
IUPAC Name5-chloro-4-[[5-(2-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide
SMILESO=S(Nc1cscn1)c1cc(Cl)c(OCC2NCCC=C2c2ccc(F)cc2Cl)cc1F
InChIInChI=1S/C21H17Cl2F2N3O2S2/c22-15-6-12(24)3-4-13(15)14-2-1-5-26-18(14)9-30-19-8-17(25)20(7-16(19)23)32(29)28-21-10-31-11-27-21/h2-4,6-8,10-11,18,26,28H,1,5,9H2
InChIKeyXQBBGPXGZGZHGM-UHFFFAOYSA-N
XLogP5.69
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.42
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-fluoro-4-[[2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide
CID 145406573
acetamide;5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide
CID 145406721
5-chloro-4-[[5-(2-chloro-3-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406749
5-chloro-2-fluoro-4-[1-[2-(4-fluorophenyl)cyclohex-2-en-1-yl]ethoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide
CID 145406650
4-[[6-amino-2-(3-chloro-4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide;N-[5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine
CID 145406454
4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406682
5-chloro-2-fluoro-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406505
6-[(2,5-difluoro-4-methylphenoxy)methyl]-5-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine
CID 145406362
3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406385
5-chloro-4-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide
CID 134602580
2,5-difluoro-4-[[(1R,6R)-2-(4-fluorophenyl)-6-(methylamino)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406295
4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406758

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[5-(2-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide?
The IUPAC name of 5-chloro-4-[[5-(2-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide (CID 145406498) is 5-chloro-4-[[5-(2-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide.
What is the SMILES notation for 5-chloro-4-[[5-(2-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide?
The canonical SMILES for 5-chloro-4-[[5-(2-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide is O=S(Nc1cscn1)c1cc(Cl)c(OCC2NCCC=C2c2ccc(F)cc2Cl)cc1F.
What is the InChIKey of 5-chloro-4-[[5-(2-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide?
The InChIKey is XQBBGPXGZGZHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F2N3O2S2/c22-15-6-12(24)3-4-13(15)14-2-1-5-26-18(14)9-30-19-8-17(25)20(7-16(19)23)32(29)28-21-10-31-11-27-21/h2-4,6-8,10-11,18,26,28H,1,5,9H2.
What are the key properties of 5-chloro-4-[[5-(2-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide?
5-chloro-4-[[5-(2-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide has a molecular weight of 516.42 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[5-(2-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide is sourced from PubChem (CID 145406498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).